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NCID-ZINC01581470

 MMsINC code: MMs02238812
Type: Neutral
Formula: C8H5Cl3S
SMILES:   ClC(Sc1ccccc1)=C(Cl)Cl
InChI:   InChI=1/C8H5Cl3S/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.553 g/mol  logS: -5.45096  SlogP: 4.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995668  Sterimol/B1: 3.54111  Sterimol/B2: 3.60306  Sterimol/B3: 3.71113
  Sterimol/B4: 3.79147  Sterimol/L: 12.0209 
 
 Surface and Volume Properties
  Accessible surface: 392.928  Positive charged surface: 117.184  Negative charged surface: 275.744  Volume: 187.625
  Hydrophobic surface: 353.163  Hydrophilic surface: 39.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.